GENERAL INFO

Title: 000048655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 1 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -594.828392657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5173 -1.0562 0.0003 4.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.1967 -67.0049 -74.0457 8.6974 0.0137 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -594.828393365 Eh
Zero-point correction 0.246856 Eh
Thermal correction to Energy 0.260755 Eh
Thermal correction to Enthalpy 0.261699 Eh
Thermal correction to Gibbs Free Energy 0.207272 Eh
Sum of electronic and zero-point Energies -594.581537 Eh
Sum of electronic and thermal Energies -594.567638 Eh
Sum of electronic and thermal Enthalpies -594.566694 Eh
Sum of electronic and thermal Free Energies -594.621121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2774 -1.0324 0.0004 4.4002

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.7408 -66.9104 -74.0458 8.9215 0.0009 -0.0009

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